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LaAl2InH8

Alexandria ALEX

Alex-ID: agm007192397 · Space group: P-1 (#2)

Basic Information

Formula
LaAl2InH8
Alex-ID
agm007192397
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.10
ų
Cell a
4.5955
Å
Cell b
4.5997
Å
Cell c
7.0902
Å
α angle
80.32
°
β angle
65.27
°
γ angle
84.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl2InH8
La
1.00 · 8.3%
Al
2.00 · 16.7%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1801
eV/atom
Formation energy
-0.1430
eV/atom
Corrected total energy
-42.8223
eV
Raw total energy
-42.8223
eV

Electronic Structure

Indirect band gap
0.8621
eV
Direct band gap
0.8765
eV
DOS at Fermi level
-0.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_532_spg2

Decomposition

AlH3 LaAlH6 In Al

Computed at

2025-05-27 21:30:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007192397).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007192397
data_agm007192397
_cell_length_a     4.59550
_cell_length_b     4.59968
_cell_length_c     7.09015
_cell_angle_alpha  80.32032
_cell_angle_beta   65.27274
_cell_angle_gamma  84.11705
_cell_volume       134.10405
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.76486 0.74356 0.78428 1.00000
  Al2 Al 0.23514 0.25644 0.21572 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.97641 0.72843 0.52114 1.00000
  H2 H 0.03722 0.44384 0.81077 1.00000
  H3 H 0.02359 0.27157 0.47886 1.00000
  H4 H 0.49666 0.49014 0.83719 1.00000
  H5 H 0.50334 0.50986 0.16281 1.00000
  H6 H 0.49806 0.98159 0.68253 1.00000
  H7 H 0.50194 0.01841 0.31747 1.00000
  H8 H 0.96278 0.55616 0.18923 1.00000
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